1-cyclopropyl-7-(1-ethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C22H23F2N3O5 — CID 15070070

IUPAC1-cyclopropyl-7-(1-ethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCOC(=O)N1CCC2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)CC21
InChIInChI=1S/C22H23F2N3O5/c1-2-32-22(31)26-6-5-11-8-25(10-16(11)26)19-15(23)7-13-18(17(19)24)27(12-3-4-12)9-14(20(13)28)21(29)30/h7,9,11-12,16H,2-6,8,10H2,1H3,(H,29,30)
InChIKeyYIOZRSSCYHQORX-UHFFFAOYSA-N
MW447.44 g/mol
LogP2.98
Rot. Bonds4

About 1-cyclopropyl-7-(1-ethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-(1-ethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 15070070) has the molecular formula C22H23F2N3O5 and a molecular weight of 447.44 g/mol. Its IUPAC name is 1-cyclopropyl-7-(1-ethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-(1-ethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID15070070
Molecular FormulaC22H23F2N3O5
Molecular Weight447.44 g/mol
Exact Mass447.16
IUPAC Name1-cyclopropyl-7-(1-ethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCOC(=O)N1CCC2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)CC21
InChIInChI=1S/C22H23F2N3O5/c1-2-32-22(31)26-6-5-11-8-25(10-16(11)26)19-15(23)7-13-18(17(19)24)27(12-3-4-12)9-14(20(13)28)21(29)30/h7,9,11-12,16H,2-6,8,10H2,1H3,(H,29,30)
InChIKeyYIOZRSSCYHQORX-UHFFFAOYSA-N
XLogP2.98
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-cyclopropyl-7-(1-ethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

7-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 143715301
1-cyclopropyl-6,8-difluoro-7-(6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 21475413
ethyl 1-cyclopropyl-8-ethoxy-6-fluoro-4-oxo-7-(1-prop-2-enoxycarbonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)quinoline-3-carboxylate
CID 91994037
7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 67845325
7-[(4aS,7aS)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 15347192
1-cyclopropyl-7-(3-ethyl-3-hydroxyazetidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10067318
1-cyclopropyl-6,8-difluoro-7-(3-methoxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 54187244
1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 167994020
7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 139625003
7-[(4aS,7aR)-4-(2-oxopropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 67880573
1-cyclopropyl-6,8-difluoro-7-[(3R)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 141479097
7-[(4R)-4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 54447255

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-(1-ethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-(1-ethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 15070070) is 1-cyclopropyl-7-(1-ethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-(1-ethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-(1-ethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is CCOC(=O)N1CCC2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)CC21.
What is the InChIKey of 1-cyclopropyl-7-(1-ethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is YIOZRSSCYHQORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O5/c1-2-32-22(31)26-6-5-11-8-25(10-16(11)26)19-15(23)7-13-18(17(19)24)27(12-3-4-12)9-14(20(13)28)21(29)30/h7,9,11-12,16H,2-6,8,10H2,1H3,(H,29,30).
What are the key properties of 1-cyclopropyl-7-(1-ethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-7-(1-ethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 447.44 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-(1-ethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 15070070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).